Study of the triplet excited states and DFT calculations of iridium(III) complexes with mixed ligands

Add time:09/06/2019    Source:sciencedirect.com

Density functional theory (DFT) calculations were performed to examine the excited triplet states of various eight iridium(III) complexes and the relationship between these states and the emission spectra. The complexes investigated were 1 [Ir(NO3)2(phen)2]PF6, 2 [IrCl2(phen)2]PF6, 3 [Ir(NO2)2(dmbpy)2]PF6, 4 [IrCl2(dmbpy)2]PF6, 5 [IrCl2(tmphen)2]PF6, 6 [IrCl2(bqn)(dmbpy)]PF6, 7 [IrCl2(bqn)2]PF6 and 8 [IrCl2(bqn)(phen)]PF6. Here, phen is 1,10-phenanthroline, dmbpy is 4,4’-dimethyl-2,2’-bipyridine, tmphen is 3,4,6,7-tetramethyl-1,10-phenanthroline and bqn is 2,2’-biquinoline. Complexes 1, 3, 5, 6 and 8 were newly synthesized for this study and exhibited pronounced phosphorescent emission for 5, 6 and 8. All complexes were calculated to possess excited triplet states. The excited states of the complexes are primarily associated with metal-to-ligand charge transfer (MLCT) and π-π* transitions.

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